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Compound Detail

CHEMBL1761929

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COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761929
Phase Preclinical
Structure Type MOL
InChI Key HNEAOQOOUVUUJR-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.57
ALogP
7
HBA
2
HBD
94.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O4
MW 354.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.24 5.24 5790.0 4
Epidermal growth factor receptor
CHEMBL203
 IC50 5.16 5.16 6870.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 5800.0 nM 5.24 Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation a... 21353546
Vascular endothelial growth factor receptor 2 IC50 = 5800.0 nM 5.24 Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP a... 22229669
Vascular endothelial growth factor receptor 2 IC50 = 5800.0 nM 5.24 Inhibition of VEGFR2 (unknown origin) -
Vascular endothelial growth factor receptor 2 IC50 = 5790.0 nM 5.24 Inhibition of N-terminal human recombinant VEGFR-2 by kinase assay 37453330
Epidermal growth factor receptor IC50 = 6900.0 nM 5.16 Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr 21353546
Epidermal growth factor receptor IC50 = 6900.0 nM 5.16 Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and ... 22229669
Epidermal growth factor receptor IC50 = 6900.0 nM 5.16 Inhibition of EGFR (unknown origin) -
Epidermal growth factor receptor IC50 = 6870.0 nM 5.16 Inhibition of EGFR (unknown origin) expressed in baculovirus system by ELISA met... 37453330

Literature References

PubMed DOI Target Context # Activities
22229669 10.1021/jm2013453 HT-29 1
37453330 10.1016/j.ejmech.2023.115626 Vascular endothelial growth factor receptor 2 1
37453330 10.1016/j.ejmech.2023.115626 Epidermal growth factor receptor 1
- 10.1039/C0MD00183J MCF7 1
- 10.1039/C0MD00183J HT-29 1
- 10.1039/C0MD00183J Epidermal growth factor receptor 1
- 10.1039/C0MD00183J Vascular endothelial growth factor receptor 2 1
- 10.1039/C0MD00183J PC-3 1
22229669 10.1021/jm2013453 MCF7 1
21353546 10.1016/j.bmcl.2011.01.137 Epidermal growth factor receptor 1
22229669 10.1021/jm2013453 PC-3 1
22229669 10.1021/jm2013453 Vascular endothelial growth factor receptor 2 1
22229669 10.1021/jm2013453 Epidermal growth factor receptor 1
21353546 10.1016/j.bmcl.2011.01.137 NON-PROTEIN TARGET 1
21353546 10.1016/j.bmcl.2011.01.137 MCF7 1
21353546 10.1016/j.bmcl.2011.01.137 HT-29 1
21353546 10.1016/j.bmcl.2011.01.137 PC-3 1
21353546 10.1016/j.bmcl.2011.01.137 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine